2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C34H30F3N3O6 — CID 20602232

IUPAC2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H30F3N3O6/c35-34(36,37)23-5-3-4-22(19-23)32(42)39-24-9-11-25(12-10-24)45-26-13-15-27(16-14-26)46-31-17-8-21(20-38-31)18-30(41)40-29-7-2-1-6-28(29)33(43)44/h1-8,13-17,19-20,24-25H,9-12,18H2,(H,39,42)(H,40,41)(H,43,44)
InChIKeySDEKONKURCNRCK-UHFFFAOYSA-N
MW633.62 g/mol
LogP6.89
Rot. Bonds10

About 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602232) has the molecular formula C34H30F3N3O6 and a molecular weight of 633.62 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602232
Molecular FormulaC34H30F3N3O6
Molecular Weight633.62 g/mol
Exact Mass633.21
IUPAC Name2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H30F3N3O6/c35-34(36,37)23-5-3-4-22(19-23)32(42)39-24-9-11-25(12-10-24)45-26-13-15-27(16-14-26)46-31-17-8-21(20-38-31)18-30(41)40-29-7-2-1-6-28(29)33(43)44/h1-8,13-17,19-20,24-25H,9-12,18H2,(H,39,42)(H,40,41)(H,43,44)
InChIKeySDEKONKURCNRCK-UHFFFAOYSA-N
XLogP6.89
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602232) is 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccc(C(F)(F)F)c4)CC3)cc2)nc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is SDEKONKURCNRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O6/c35-34(36,37)23-5-3-4-22(19-23)32(42)39-24-9-11-25(12-10-24)45-26-13-15-27(16-14-26)46-31-17-8-21(20-38-31)18-30(41)40-29-7-2-1-6-28(29)33(43)44/h1-8,13-17,19-20,24-25H,9-12,18H2,(H,39,42)(H,40,41)(H,43,44).
What are the key properties of 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 633.62 g/mol, XLogP of 6.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[4-[4-[[3-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).